The local structure of a GM3 ganglioside bilayer, whose wide-angle X-ray spectrum is reconstructed from molecular dynamics simulations, is found to compare quantitatively well with the experimental one. By separating inter- and intramolecular contributions, correlations between distinct head groups are shown to contribute in a substantial way to the total scattering intensity. This finding supports the hypothesis of a strong local head group order as recently formulated on the basis of calorimetry and X-ray experimental data.
Short range structure of a GM3 ganglioside membrane: comparison between experimental WAXS and computer simulation results / M. Sega, R. Vallauri, P. Brocca, L. Cantù, S. Melchionna. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - 111:37(2007), pp. 10965-10969.
Short range structure of a GM3 ganglioside membrane: comparison between experimental WAXS and computer simulation results
P. Brocca;L. CantùPenultimo
;
2007
Abstract
The local structure of a GM3 ganglioside bilayer, whose wide-angle X-ray spectrum is reconstructed from molecular dynamics simulations, is found to compare quantitatively well with the experimental one. By separating inter- and intramolecular contributions, correlations between distinct head groups are shown to contribute in a substantial way to the total scattering intensity. This finding supports the hypothesis of a strong local head group order as recently formulated on the basis of calorimetry and X-ray experimental data.Pubblicazioni consigliate
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